benzyl-[(3-tert-butyl-4-hydroxyphenyl)methyl]-methylsulfanium

C19H25OS+ — CID 157447963

IUPACbenzyl-[(3-tert-butyl-4-hydroxyphenyl)methyl]-methylsulfanium
SMILESC[S+](Cc1ccccc1)Cc1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H24OS/c1-19(2,3)17-12-16(10-11-18(17)20)14-21(4)13-15-8-6-5-7-9-15/h5-12H,13-14H2,1-4H3/p+1
InChIKeyZIUNYRRZCWKLDV-UHFFFAOYSA-O
MW301.47 g/mol
LogP4.64
Rot. Bonds4

About benzyl-[(3-tert-butyl-4-hydroxyphenyl)methyl]-methylsulfanium

benzyl-[(3-tert-butyl-4-hydroxyphenyl)methyl]-methylsulfanium (PubChem CID 157447963) has the molecular formula C19H25OS+ and a molecular weight of 301.47 g/mol. Its IUPAC name is benzyl-[(3-tert-butyl-4-hydroxyphenyl)methyl]-methylsulfanium.

Molecular Properties

Compound Namebenzyl-[(3-tert-butyl-4-hydroxyphenyl)methyl]-methylsulfanium
PubChem CID157447963
Molecular FormulaC19H25OS+
Molecular Weight301.47 g/mol
Exact Mass301.16
IUPAC Namebenzyl-[(3-tert-butyl-4-hydroxyphenyl)methyl]-methylsulfanium
SMILESC[S+](Cc1ccccc1)Cc1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H24OS/c1-19(2,3)17-12-16(10-11-18(17)20)14-21(4)13-15-8-6-5-7-9-15/h5-12H,13-14H2,1-4H3/p+1
InChIKeyZIUNYRRZCWKLDV-UHFFFAOYSA-O
XLogP4.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethyl)-2-tert-butylphenol
CID 82263790
bis(2-tert-butyl-4-ethylphenol);methane
CID 174954816
(3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate
CID 836845
benzyl-(3-tert-butyl-4-hydroxy-5-methylphenyl)-methylsulfanium
CID 18350087
2-tert-butyl-4-pentylphenol
CID 19933254
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid
CID 19087131
4-[[3,5-bis[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]-2-tert-butylphenol
CID 87564330
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol
CID 149334289
2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid
CID 175040042
2-tert-butyl-4-(3-methylsulfanylpropyl)phenol
CID 130368676
2-tert-butyl-4-(phosphorosooxymethyl)phenol
CID 175331507

Frequently Asked Questions

What is the IUPAC name of benzyl-[(3-tert-butyl-4-hydroxyphenyl)methyl]-methylsulfanium?
The IUPAC name of benzyl-[(3-tert-butyl-4-hydroxyphenyl)methyl]-methylsulfanium (CID 157447963) is benzyl-[(3-tert-butyl-4-hydroxyphenyl)methyl]-methylsulfanium.
What is the SMILES notation for benzyl-[(3-tert-butyl-4-hydroxyphenyl)methyl]-methylsulfanium?
The canonical SMILES for benzyl-[(3-tert-butyl-4-hydroxyphenyl)methyl]-methylsulfanium is C[S+](Cc1ccccc1)Cc1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of benzyl-[(3-tert-butyl-4-hydroxyphenyl)methyl]-methylsulfanium?
The InChIKey is ZIUNYRRZCWKLDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24OS/c1-19(2,3)17-12-16(10-11-18(17)20)14-21(4)13-15-8-6-5-7-9-15/h5-12H,13-14H2,1-4H3/p+1.
What are the key properties of benzyl-[(3-tert-butyl-4-hydroxyphenyl)methyl]-methylsulfanium?
benzyl-[(3-tert-butyl-4-hydroxyphenyl)methyl]-methylsulfanium has a molecular weight of 301.47 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(3-tert-butyl-4-hydroxyphenyl)methyl]-methylsulfanium is sourced from PubChem (CID 157447963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).